DCB
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Basic Info
| FADB-China ID | C0226 |
| Substance Name | Fluorescent whitening substance |
| Substance Chinese Name | 荧光增白物质 |
| Molecular Name | DCB |
| Molecular Chinese Name | 荧光增白剂DCB |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 102325648 |
| Formula | C84H110O6 |
| IUPAC Name | 2-[12-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenoxy]dodecoxy]-1-[2-[12-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenoxy]dodecoxy]naphthalen-1-yl]naphthalene |
| InChI Key | NYLSTTOOESZEJH-NZTQFBENSA-N |
| InChI | InChI=1S/C84H110O6/c1-5-7-9-27-37-67(3)89-77-57-47-71(48-58-77)69-43-53-75(54-44-69)85-63-33-23-19-15-11-13-17-21-25-35-65-87-81-61-51-73-39-29-31-41-79(73)83(81)84-80-42-32-30-40-74(80)52-62-82(84)88-66-36-26-22-18-14-12-16-20-24-34-64-86-76-55-45-70(46-56-76)72-49-59-78(60-50-72)90-68(4)38-28-10-8-6-2/h29-32,39-62,67-68H,5-28,33-38,63-66H2,1-4H3/t67-,68-/m0/s1 |
| Canonical SMILES | CCCCCCC(C)OC1=CC=C(C=C1)C2=CC=C(C=C2)OCCCCCCCCCCCCOC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)OCCCCCCCCCCCCOC7=CC=C(C=C7)C8=CC=C(C=C8)OC(C)CCCCCC |
| Isomeric SMILES | CCCCCC[C@H](C)OC1=CC=C(C=C1)C2=CC=C(C=C2)OCCCCCCCCCCCCOC3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)OCCCCCCCCCCCCOC7=CC=C(C=C7)C8=CC=C(C=C8)O[C@@H](C)CCCCCC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Circulation |
| Addition Purposes | Improve color |
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:27 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1215.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 47 |
| Complexity | 1570 |
| Monoisotopic Mass | 1214.83024126 |
| Exact Mass | 1214.83024126 |
| XLogP | 28.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 90 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8848 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7780 |
| P-glycoprotein Substrate | Substrate | 0.6424 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6439 |
| Inhibitor | 0.7978 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7576 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7987 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8210 |
| CYP450 2D6 Substrate | Non-substrate | 0.7231 |
| CYP450 3A4 Substrate | Substrate | 0.6808 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6409 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6807 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9272 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5186 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6511 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7015 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7130 |
| Inhibitor | 0.7381 | |
| AMES Toxicity | Non AMES toxic | 0.9189 |
| Carcinogens | Non-carcinogens | 0.7717 |
| Fish Toxicity | High FHMT | 0.9965 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | High HBT | 0.7506 |
| Biodegradation | Not ready biodegradable | 0.9831 |
| Acute Oral Toxicity | IV | 0.5732 |
| Carcinogenicity (Three-class) | Non-required | 0.5929 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -6.3221 | LogS |
| Caco-2 Permeability | 1.1688 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8009 | LD50, mol/kg |
| Fish Toxicity | -0.2112 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9167 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0083 |
| Food Image |  |
| Food Name | Agaricus bisporus |
| Food Chinese Name | 双孢蘑菇 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| FADB-China ID | F0084 |
| Food Image |  |
| Food Name | Enokitake |
| Food Chinese Name | 金针菇 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| FADB-China ID | F0085 |
| Food Image |  |
| Food Name | Pleurotus nebrodensis |
| Food Chinese Name | 白灵菇 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
| FADB-China ID | F0086 |
| Food Image |  |
| Food Name | Flour |
| Food Chinese Name | 面粉 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |